[1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

C54H70F5N5O6S — CID 137010306

IUPAC[1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4cc(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)c5c(c4)CCC4C5CCC5CCCC54)CC3)cc2)c(O)cc1O
InChIInChI=1S/C54H70F5N5O6S/c1-35(2)45-32-46(48(66)33-47(45)65)50-60-61-51(67)64(50)40-19-15-36(16-20-40)34-62-24-26-63(27-25-62)52(68)70-41-30-38(49-39(31-41)18-21-43-42-14-10-13-37(42)17-22-44(43)49)12-8-6-4-3-5-7-9-28-71(69)29-11-23-53(55,56)54(57,58)59/h15-16,19-20,30-33,35,37,42-44,65-66H,3-14,17-18,21-29,34H2,1-2H3,(H,61,67)
InChIKeyAXLJIROHIMWTDS-UHFFFAOYSA-N
MW1012.24 g/mol
LogP11.93
Rot. Bonds20

About [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

[1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 137010306) has the molecular formula C54H70F5N5O6S and a molecular weight of 1012.24 g/mol. Its IUPAC name is [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID137010306
Molecular FormulaC54H70F5N5O6S
Molecular Weight1012.24 g/mol
Exact Mass1011.50
IUPAC Name[1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4cc(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)c5c(c4)CCC4C5CCC5CCCC54)CC3)cc2)c(O)cc1O
InChIInChI=1S/C54H70F5N5O6S/c1-35(2)45-32-46(48(66)33-47(45)65)50-60-61-51(67)64(50)40-19-15-36(16-20-40)34-62-24-26-63(27-25-62)52(68)70-41-30-38(49-39(31-41)18-21-43-42-14-10-13-37(42)17-22-44(43)49)12-8-6-4-3-5-7-9-28-71(69)29-11-23-53(55,56)54(57,58)59/h15-16,19-20,30-33,35,37,42-44,65-66H,3-14,17-18,21-29,34H2,1-2H3,(H,61,67)
InChIKeyAXLJIROHIMWTDS-UHFFFAOYSA-N
XLogP11.93
TPSA140.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.24
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (CID 137010306) is [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4cc(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)c5c(c4)CCC4C5CCC5CCCC54)CC3)cc2)c(O)cc1O.
What is the InChIKey of [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AXLJIROHIMWTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70F5N5O6S/c1-35(2)45-32-46(48(66)33-47(45)65)50-60-61-51(67)64(50)40-19-15-36(16-20-40)34-62-24-26-63(27-25-62)52(68)70-41-30-38(49-39(31-41)18-21-43-42-14-10-13-37(42)17-22-44(43)49)12-8-6-4-3-5-7-9-28-71(69)29-11-23-53(55,56)54(57,58)59/h15-16,19-20,30-33,35,37,42-44,65-66H,3-14,17-18,21-29,34H2,1-2H3,(H,61,67).
What are the key properties of [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
[1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 1012.24 g/mol, XLogP of 11.93, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 137010306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).